Ligand |
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| Ligand Name: 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-YL)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLINO ETHYL)CARBAMOYL]PROPYL]ACETAMIDE | ||
| Canonical SMILES: O=c1c(N)cnc(-c2cccs2)n1CC(=O)N[C@@H](C(C)C)C(=O)C(F)(F)C(=O)NCCN3CCOCC3 | ||
| Standard InChI: InChI=1S/C23H30F2N6O5S/c1-14(2)18(19(33)23(24,25)22(35)27-5-6-30-7-9-36-10-8-30)29-17(32)13-31-20(16-4-3-11-37-16)28-12-15(26)21(31)34/h3-4,11-12,14,18H,5-10,13,26H2,1-2H3,(H,27,35)(H,29,32)/t18-/m0/s1 | ||
| HET Code: BDK | PubChem: 5287753 | |
| DrugBank: - | ChEMBL: CHEMBL1231271 | |
| Molecular Formula: C23H30F2N6O5S | Mol. Weight: 540.19666 | logP: 0.3476 |
| HBD: 3 | HBA: 10 | |
| #Rotatable Bonds: 11 | TPSA: 148.65 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 20.65 | - | Ketone |  |
Binding Affinity |
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